Mrv0541 02241217212D          

 24 26  0  0  0  0            999 V2000
    0.8973    0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225    0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    0.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    0.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196   -0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515   -2.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027458

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(CO)C2CC(OC3OC(CO)C(O)C(O)C3O)C(C)(C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O8/c1-15-4-7(16(2,6-18)14(15)22)3-9(15)24-13-12(21)11(20)10(19)8(5-17)23-13/h7-13,17-21H,3-6H2,1-2H3

> <INCHI_KEY>
QZAWDTYMSDWVFW-UHFFFAOYSA-N

> <FORMULA>
C16H26O8

> <MOLECULAR_WEIGHT>
346.3728

> <EXACT_MASS>
346.162767808

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.14594610300338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hydroxymethyl)-1,3-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}bicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-1.2174979153333332

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.193284072746238

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209748989782273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8186573841524947

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
80.2473

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxymethyl)-1,3-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}bicyclo[2.2.1]heptan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1R,3S,4S,6R)-6,9-Dihydroxyfenchone 6-O-b-D-glucoside

> <CAS>
217960-73-1

$$$$